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PPARγ modulator-2

CAT: 0931-T205068-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T205068-01Size:10 mg
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CAS Number
2897652-01-4
Target
PPAR
Related Pathways
DNA Damage/DNA Repair, Metabolism
Bioactivity
PPARγmodulator-2 (Compound (R) -2n) is a reversible modulator of PPARγ, inhibiting the PPARγ ligand-binding domain (LBD) with an IC50 of 41 nM. It helps lower blood glucose levels, improves glucose tolerance and insulin sensitivity, and demonstrates antidiabetic activity in db/db mouse models.
Smiles
O=S(=O)(OC=1C=CC(=CC1)S2(=O)=N[Se]C=3C=C(OS(=O)(=O)C4=CC=C(C=C4)C)C=CC32)C5=CC=C(C=C5)C
Molecular Formula
C26H21NO7S3Se
Molecular Weight
634.6
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[4-[3-(4-Methylphenyl)sulfonyloxy-7-oxo-7lambda6-thia-9-selena-8-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-7-yl]phenyl] 4-methylbenzenesulfonate
CAS Number2897652-01-4
PubChem CID176455458
IUPAC Name[4-[3-(4-methylphenyl)sulfonyloxy-7-oxo-7lambda6-thia-9-selena-8-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-7-yl]phenyl] 4-methylbenzenesulfonate
Molecular FormulaC26H21NO7S3Se
Molecular Weight634.6
Topological Polar Surface Area141
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity1150
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)S3(=N[Se]C4=C3C=CC(=C4)OS(=O)(=O)C5=CC=C(C=C5)C)=O
InChI
InChI=1S/C26H21NO7S3Se/c1-18-3-10-23(11-4-18)36(29,30)33-20-7-14-22(15-8-20)35(28)25-16-9-21(17-26(25)38-27-35)34-37(31,32)24-12-5-19(2)6-13-24/h3-17H,1-2H3
InChIKey
UPCIMBLHLKPIKO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [4-[3-(4-Methylphenyl)sulfonyloxy-7-oxo-7lambda6-thia-9-selena-8-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-7-yl]phenyl] 4-methylbenzenesulfonate
CAS: 2897652-01-4
CID: 176455458
Formula: C26H21NO7S3Se
MW: 634.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight634.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass634.96454
Monoisotopic Mass634.96454
Topological Polar Surface Area141 Ų
Heavy Atom Count38
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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